6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane

C14H14BrClN6S — CID 165394607

IUPAC6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane
SMILESC.CSNc1c(Nc2nc(Cl)ncc2Br)ccc2nccnc12
InChIInChI=1S/C13H10BrClN6S.CH4/c1-22-21-11-9(3-2-8-10(11)17-5-4-16-8)19-12-7(14)6-18-13(15)20-12;/h2-6,21H,1H3,(H,18,19,20);1H4
InChIKeyCHHGZUIERDMQDP-UHFFFAOYSA-N
MW413.73 g/mol
LogP4.91
Rot. Bonds4

About 6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane

6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane (PubChem CID 165394607) has the molecular formula C14H14BrClN6S and a molecular weight of 413.73 g/mol. Its IUPAC name is 6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane.

Molecular Properties

Compound Name6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane
PubChem CID165394607
Molecular FormulaC14H14BrClN6S
Molecular Weight413.73 g/mol
Exact Mass411.99
IUPAC Name6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane
SMILESC.CSNc1c(Nc2nc(Cl)ncc2Br)ccc2nccnc12
InChIInChI=1S/C13H10BrClN6S.CH4/c1-22-21-11-9(3-2-8-10(11)17-5-4-16-8)19-12-7(14)6-18-13(15)20-12;/h2-6,21H,1H3,(H,18,19,20);1H4
InChIKeyCHHGZUIERDMQDP-UHFFFAOYSA-N
XLogP4.91
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.73
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-[(2,5-dichloropyrimidin-4-yl)amino]quinoxalin-5-yl]acetamide
CID 165394599
N-(5-bromo-2-chloropyrimidin-4-yl)-2-methyl-5-methylphosphanylquinolin-6-amine
CID 163980188
5-bromo-2-chloro-N-(2-methylphenyl)pyrimidin-4-amine
CID 24903530
5-bromo-N-(2-bromo-5-methylphenyl)-2-chloropyrimidin-4-amine
CID 82766176
5-bromo-2-chloro-N-(2-chlorophenyl)pyrimidin-4-amine
CID 79075649
5-bromo-N-(2-bromo-4-fluorophenyl)-2-chloropyrimidin-4-amine
CID 79075641
5-bromo-N-(3-bromo-2-methylphenyl)-2-chloropyrimidin-4-amine
CID 107637005
N-(5-bromo-2-chloropyrimidin-4-yl)-5-dimethylphosphoryl-2-methylquinoxalin-6-amine
CID 178129555
5-bromo-2-chloro-N-(2,3-dimethylphenyl)pyrimidin-4-amine
CID 79075215
N-(2,5-dichloropyrimidin-4-yl)-5-nitroquinoxalin-6-amine
CID 168806412
6-N-[5-chloro-2-(4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 165394459
5-bromo-2-chloro-N-(2-chloro-6-methylphenyl)pyrimidin-4-amine
CID 79073311

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane?
The IUPAC name of 6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane (CID 165394607) is 6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane.
What is the SMILES notation for 6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane?
The canonical SMILES for 6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane is C.CSNc1c(Nc2nc(Cl)ncc2Br)ccc2nccnc12.
What is the InChIKey of 6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane?
The InChIKey is CHHGZUIERDMQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN6S.CH4/c1-22-21-11-9(3-2-8-10(11)17-5-4-16-8)19-12-7(14)6-18-13(15)20-12;/h2-6,21H,1H3,(H,18,19,20);1H4.
What are the key properties of 6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane?
6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane has a molecular weight of 413.73 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-bromo-2-chloropyrimidin-4-yl)-5-N-methylsulfanylquinoxaline-5,6-diamine;methane is sourced from PubChem (CID 165394607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).